dodecanedinitrile

• ChemBase ID: 109862
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: N#CCCCCCCCCCCC#N
• Canonical SMILES: N#CCCCCCCCCCCC#N
• InChI: InChI=1S/C12H20N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-10H2
• InChIKey: AVQYXBDAZWIFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecanedinitrile
• IUPAC Traditional name: dodecanedinitrile
• Synonyms: DECAMETHYLENE DICYANIDE; 1,10-Dicyanodecane; Dodecanedinitrile; 1,10-Decanedicarbonitrile; 1,10-癸二腈

Database IDs

• CAS Number: 4543-66-2
• EC Number: 224-899-6
• MDL Number: MFCD00013818
• Beilstein Number: 1757752
• PubChem SID: 162106318
• PubChem CID: 78301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2739642
• LogD (pH = 7.4): 3.2739642
• Log P: 3.2739642
• Molar Refractivity: 58.3036 cm^3
• Polarizability: 22.518007 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16-19°C
• Boiling Point: 195°C/8mm
• Flash Point: 202°C(395°F)
• Density: 0.898
• Refractive Index: 1.4510

Safety Information

• RTECS: JR2350000
• TSCA Listed: 否

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05212826

MP Biomedicals Rare Chemical collection